4-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidine-1-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 828639
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2cc(ncc2)NC)C1)C(C)C)N(C)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C16H27N5O3S/c1-11(2)13-9-21(10-14(13)19-25(23,24)20(4)5)16(22)12-6-7-18-15(8-12)17-3/h6-8,11,13-14,19H,9-10H2,1-5H3,(H,17,18)/t13-,14+/m0/s1
• InChIKey: SOVWWANWVDHNNF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidine-1-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 4-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidine-1-carbonyl]-N-methylpyridin-2-amine
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[2-(methylamino)isonicotinoyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.648487
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3005047
• LogD (pH = 7.4): -0.21334817
• Log P: -0.211886
• 摩尔折射率: 98.9755 cm^3
• 极化性: 37.978943 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.17
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 4